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112 followers · 0 following · 105

Highlights

  • Arctic Code Vault Contributor

Organizations

@swcarpentry @psi4 @openforcefield @MolSSI @PyQC @MolSSI-Education @EntosAI

Pinned

  1. psi4/psi4

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 446 281

  2. MolSSI/QCFractal

    A distributed compute and database platform for quantum chemistry.

    Python 87 30

  3. opt_einsum

    ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

    Python 294 27

  4. psi4/psi4numpy

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 143 97

  5. gau2grid

    Fast computation of a gaussian and its derivative on a grid.

    Python 13 7

  6. MolSSI/cookiecutter-cms

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 150 36

3,195 contributions in the last year

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Contribution activity

July 2020

Created a pull request in dgasmith/opt_einsum that received 1 comment

Docs: Adds v3.3.0 changelog

Description Provide a brief description of the PR's purpose here. Status Ready to go

+15 −0 • 1 comment

Created an issue in dgasmith/opt_einsum that received 2 comments

Einsum output order

I was pinged about an issue in the einsum optimization implementation that we are not careful enough in correctly replicating the order restriction…

2 comments
260 contributions in private repositories Jul 1 – Jul 18

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